N-[5-bromo-2-hydroxy-1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]indol-3-yl]imino-2-(2,6-dimethylphenoxy)acetamide

C30H30BrN5O4 — CID 163077733

About N-[5-bromo-2-hydroxy-1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]indol-3-yl]imino-2-(2,6-dimethylphenoxy)acetamide

N-[5-bromo-2-hydroxy-1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]indol-3-yl]imino-2-(2,6-dimethylphenoxy)acetamide (PubChem CID 163077733) has the molecular formula C30H30BrN5O4 and a molecular weight of 604.51 g/mol. Its IUPAC name is N-[5-bromo-2-hydroxy-1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]indol-3-yl]imino-2-(2,6-dimethylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[5-bromo-2-hydroxy-1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]indol-3-yl]imino-2-(2,6-dimethylphenoxy)acetamide
• PubChem CID: 163077733
• Molecular Formula: C30H30BrN5O4
• Molecular Weight: 604.51 g/mol
• Exact Mass: 603.15
• IUPAC Name: N-[5-bromo-2-hydroxy-1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]indol-3-yl]imino-2-(2,6-dimethylphenoxy)acetamide
• SMILES: Cc1cccc(C)c1OCC(=O)/N=N/c1c(O)n(CN2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)c2ccc(Br)cc12
• InChI: InChI=1S/C30H30BrN5O4/c1-18-5-3-6-19(2)29(18)40-16-26(37)32-33-28-23-12-22(31)9-10-25(23)36(30(28)39)17-34-13-20-11-21(15-34)24-7-4-8-27(38)35(24)14-20/h3-10,12,20-21,39H,11,13-17H2,1-2H3/b33-32+/t20-,21-/m1/s1
• InChIKey: VVKBDADUJJKTKS-DPNMCAATSA-N
• XLogP: 5.65
• TPSA: 101.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.51
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-2-hydroxy-1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]indol-3-yl]imino-2-(2,6-dimethylphenoxy)acetamide?

The IUPAC name of N-[5-bromo-2-hydroxy-1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]indol-3-yl]imino-2-(2,6-dimethylphenoxy)acetamide (CID 163077733) is N-[5-bromo-2-hydroxy-1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]indol-3-yl]imino-2-(2,6-dimethylphenoxy)acetamide.

What is the SMILES notation for N-[5-bromo-2-hydroxy-1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]indol-3-yl]imino-2-(2,6-dimethylphenoxy)acetamide?

The canonical SMILES for N-[5-bromo-2-hydroxy-1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]indol-3-yl]imino-2-(2,6-dimethylphenoxy)acetamide is Cc1cccc(C)c1OCC(=O)/N=N/c1c(O)n(CN2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)c2ccc(Br)cc12.

What is the InChIKey of N-[5-bromo-2-hydroxy-1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]indol-3-yl]imino-2-(2,6-dimethylphenoxy)acetamide?

The InChIKey is VVKBDADUJJKTKS-DPNMCAATSA-N. The full InChI is InChI=1S/C30H30BrN5O4/c1-18-5-3-6-19(2)29(18)40-16-26(37)32-33-28-23-12-22(31)9-10-25(23)36(30(28)39)17-34-13-20-11-21(15-34)24-7-4-8-27(38)35(24)14-20/h3-10,12,20-21,39H,11,13-17H2,1-2H3/b33-32+/t20-,21-/m1/s1.

What are the key properties of N-[5-bromo-2-hydroxy-1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]indol-3-yl]imino-2-(2,6-dimethylphenoxy)acetamide?

N-[5-bromo-2-hydroxy-1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]indol-3-yl]imino-2-(2,6-dimethylphenoxy)acetamide has a molecular weight of 604.51 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-bromo-2-hydroxy-1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]indol-3-yl]imino-2-(2,6-dimethylphenoxy)acetamide is sourced from PubChem (CID 163077733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).